Structure Database (LMSD)

Common Name
7,8-epoxy-17S-HDHA
Systematic Name
7,8-epoxy-17S-hydroxy-4Z,9E,11E,13Z,15E,19Z-docosahexaenoic acid
Synonyms
LM ID
LMFA04000013
Status
Active
Exact Mass
Calculate m/z
358.21441
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
BOFBVWROGCPAFH-VEYGSZKMSA-N
InChi (Click to copy)
InChI=1S/C22H30O4/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20-21(26-20)17-12-8-13-18-22(24)25/h3-12,15-16,19-21,23H,2,13-14,17-18H2,1H3,(H,24,25)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20?,21?/m0/s1
SMILES (Click to copy)
C(CC/C=C\CC1OC1/C=C/C=C/C=C\C=C\[C@@H](O)C/C=C\CC)(=O)O

References

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 1
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 393.48
Topological Polar Surface Area 70.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 5.37
Molar Refractivity 107.44

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Created at
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Updated at
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